N-[(8-methoxy-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-1-methylpyrrole-2-carboxamide

C24H26N4O2 — CID 70567590

IUPACN-[(8-methoxy-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-1-methylpyrrole-2-carboxamide
SMILESCOc1ccc2c(c1)N(C)C(CNC(=O)c1cccn1C)CN=C2c1ccccc1
InChIInChI=1S/C24H26N4O2/c1-27-13-7-10-21(27)24(29)26-16-18-15-25-23(17-8-5-4-6-9-17)20-12-11-19(30-3)14-22(20)28(18)2/h4-14,18H,15-16H2,1-3H3,(H,26,29)
InChIKeySIBJQIBKGXEHRW-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.12
Rot. Bonds5

About N-[(8-methoxy-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-1-methylpyrrole-2-carboxamide

N-[(8-methoxy-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-1-methylpyrrole-2-carboxamide (PubChem CID 70567590) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[(8-methoxy-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(8-methoxy-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-1-methylpyrrole-2-carboxamide
PubChem CID70567590
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC NameN-[(8-methoxy-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-1-methylpyrrole-2-carboxamide
SMILESCOc1ccc2c(c1)N(C)C(CNC(=O)c1cccn1C)CN=C2c1ccccc1
InChIInChI=1S/C24H26N4O2/c1-27-13-7-10-21(27)24(29)26-16-18-15-25-23(17-8-5-4-6-9-17)20-12-11-19(30-3)14-22(20)28(18)2/h4-14,18H,15-16H2,1-3H3,(H,26,29)
InChIKeySIBJQIBKGXEHRW-UHFFFAOYSA-N
XLogP3.12
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(4-fluorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide
CID 3068727
N-[[5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide
CID 3068729
N-[[(2S)-5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]furan-3-carboxamide
CID 139057277
N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-methylpyrrole-2-carboxamide
CID 75375278
N-[(1-methyl-5-thiophen-3-yl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 3069431
N-[2-[3-(2,5-dimethoxyphenyl)propanoylamino]ethyl]-1-methylpyrrole-2-carboxamide
CID 25495501
7-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 58983041
2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine
CID 12923440
N-[2-(4-methoxy-2-methylanilino)phenyl]-1-methylpyrrole-2-carboxamide
CID 86590635
5-methoxy-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1H-indazole-3-carboxamide
CID 67247491
7-methoxy-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]isoquinoline-4-carboxamide
CID 67247091
2-(3-methoxyphenyl)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]acetamide
CID 14208290

Frequently Asked Questions

What is the IUPAC name of N-[(8-methoxy-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(8-methoxy-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-1-methylpyrrole-2-carboxamide (CID 70567590) is N-[(8-methoxy-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(8-methoxy-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(8-methoxy-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-1-methylpyrrole-2-carboxamide is COc1ccc2c(c1)N(C)C(CNC(=O)c1cccn1C)CN=C2c1ccccc1.
What is the InChIKey of N-[(8-methoxy-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is SIBJQIBKGXEHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-27-13-7-10-21(27)24(29)26-16-18-15-25-23(17-8-5-4-6-9-17)20-12-11-19(30-3)14-22(20)28(18)2/h4-14,18H,15-16H2,1-3H3,(H,26,29).
What are the key properties of N-[(8-methoxy-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-1-methylpyrrole-2-carboxamide?
N-[(8-methoxy-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-methoxy-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 70567590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).